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NANOSIN-ZINC01497030

 MMsINC code: MMs02193942
Type: Neutral
Formula: C18H21N2O2+
SMILES:   O=C1c2c(cccc2)C(=O)c2[n+](C(C)C)c(n(c12)C(C)C)C
InChI:   InChI=1/C18H21N2O2/c1-10(2)19-12(5)20(11(3)4)16-15(19)17(21)13-8-6-7-9-14(13)18(16)22/h6-11H,1-5H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.378 g/mol  logS: -3.85982  SlogP: 3.21222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12402  Sterimol/B1: 3.61769  Sterimol/B2: 3.63369  Sterimol/B3: 5.70233
  Sterimol/B4: 5.70344  Sterimol/L: 12.91 
 
 Surface and Volume Properties
  Accessible surface: 514.45  Positive charged surface: 323.405  Negative charged surface: 191.045  Volume: 298.375
  Hydrophobic surface: 396.607  Hydrophilic surface: 117.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.